[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate

C111H170O12 — CID 101268924

IUPAC[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C111H170O12/c1-7-13-19-25-31-37-43-49-55-61-83-115-103-89-98(90-104(116-84-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-65-59-53-47-41-35-29-23-17-11-5)110(113)122-101-79-71-94(72-80-101)93-67-69-97(70-68-93)109(112)121-100-77-73-95(74-78-100)96-75-81-102(82-76-96)123-111(114)99-91-105(117-85-63-57-51-45-39-33-27-21-15-9-3)108(120-88-66-60-54-48-42-36-30-24-18-12-6)106(92-99)118-86-64-58-52-46-40-34-28-22-16-10-4/h67-82,89-92H,7-66,83-88H2,1-6H3
InChIKeyGRKXKKXAUANGJD-UHFFFAOYSA-N
MW1696.57 g/mol
LogP34.48
Rot. Bonds80

About [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate

[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate (PubChem CID 101268924) has the molecular formula C111H170O12 and a molecular weight of 1696.57 g/mol. Its IUPAC name is [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
PubChem CID101268924
Molecular FormulaC111H170O12
Molecular Weight1696.57 g/mol
Exact Mass1695.27
IUPAC Name[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C111H170O12/c1-7-13-19-25-31-37-43-49-55-61-83-115-103-89-98(90-104(116-84-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-65-59-53-47-41-35-29-23-17-11-5)110(113)122-101-79-71-94(72-80-101)93-67-69-97(70-68-93)109(112)121-100-77-73-95(74-78-100)96-75-81-102(82-76-96)123-111(114)99-91-105(117-85-63-57-51-45-39-33-27-21-15-9-3)108(120-88-66-60-54-48-42-36-30-24-18-12-6)106(92-99)118-86-64-58-52-46-40-34-28-22-16-10-4/h67-82,89-92H,7-66,83-88H2,1-6H3
InChIKeyGRKXKKXAUANGJD-UHFFFAOYSA-N
XLogP34.48
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds80
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.57
LogP ≤ 534.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
CID 101334700
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The IUPAC name of [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate (CID 101268924) is [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The canonical SMILES for [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)cc4)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
The InChIKey is GRKXKKXAUANGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H170O12/c1-7-13-19-25-31-37-43-49-55-61-83-115-103-89-98(90-104(116-84-62-56-50-44-38-32-26-20-14-8-2)107(103)119-87-65-59-53-47-41-35-29-23-17-11-5)110(113)122-101-79-71-94(72-80-101)93-67-69-97(70-68-93)109(112)121-100-77-73-95(74-78-100)96-75-81-102(82-76-96)123-111(114)99-91-105(117-85-63-57-51-45-39-33-27-21-15-9-3)108(120-88-66-60-54-48-42-36-30-24-18-12-6)106(92-99)118-86-64-58-52-46-40-34-28-22-16-10-4/h67-82,89-92H,7-66,83-88H2,1-6H3.
What are the key properties of [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate?
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate has a molecular weight of 1696.57 g/mol, XLogP of 34.48, 80 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 101268924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).